Hi Peter,
On Sun, Mar 22, 2009 at 1:42 AM, Peter Ansell <ansell.peter@gmail.com> wrote:
> owl:sameAs fits well for that purpose.
>
>> http://rdf.openmolecules.net/?InChI=1/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H
>>
>> Linking back to rdf.openmolecules.net can be done as shown above with the InChI.
>
> Okay. Will look into doing owl:sameAs links back either dynamically or
> by modifying the way ChEBI is converted to RDF.
Thanx.
> Do you also provide InChIKey resolution?
No. That requires look up, so only works against an existing database.
Chemspider is doing this, but is not a general solution. InChIKey's
are not unique, though clashes rare, and not observed so far.
> [1] It is just that InChI's
> can get pretty long for complex molecules and it makes it harder for
> people to accurately copy and paste them around when needed.
Indeed. However, InChIKey is less precise. RDF allowing us to be do
things in an exact manner, I rather use InChI.
> InChiKey's might be better for general use in RDF because they have a
> guaranteed identifier length and therefore won't become cumbersome for
> complex molecules.
But can never be used for owl:sameAs like relations.
> Currently all of the InChI's that I have seen have been as Literals,
> but it would be relatively easy to also provide them as URI's to
> provide the link since you have a resolver for them set up.
That was precisely the reason why I started the service.
Egon
--
Post-doc @ Uppsala University
http://chem-bla-ics.blogspot.com/